5-chloro-2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 822438
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H23ClN4O2/c1-12-17(22-11-21-12)10-23-7-13-2-4-15(9-23)24(8-13)19(26)16-5-3-14(20)6-18(16)25/h3,5-6,11,13,15,25H,2,4,7-10H2,1H3,(H,21,22)/t13-,15+/m0/s1
• InChIKey: MPCZYRTUIFPMBK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• IUPAC传统名: 5-chloro-2-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• 别名: 5-chloro-2-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 7.09603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28565565
• LogD (pH = 7.4): 1.6755579
• Log P: 1.5695243
• 摩尔折射率: 101.6234 cm^3
• 极化性: 38.640625 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.89
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3